The research in my research group focuses on the numerical exploration of routes to design novel, self-assembling structures and materials. In particular, I am interested in the possibilities that bio-molecular recognition and motor action offer to create complex, nano-structured materials.
The main aspects of the research are
- Develop novel Monte Carlo techniques to predict the thermodynamic stability of complex structures (e.g. DNA-coated colloids – fig 1).
- Explore novel dynamical simulation techniques to predict the rate at which novel structures form from a meta-stable parent phase (e.g. crystal nucleation – fig 2).
- Quantify the disorder in granular packings.
- Coarse-grained models for molecular motors.
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Fig.1. Snapshot of condensation of a low-density (left) to high-density (right) system of colloids (shown as red and green spheres) linked by DNA coils (shown as small spheres in left snapshot).
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Fig.2. Heterogeneous crystal nucleation on disordered substrates is facilitated by wetting and capillary condensation.
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Non-linear density dependence of rotational line-broadening of HCl in dense argon
D FRENKEL, DJ GRAVESTEYN, J VANDERELSKEN - Chemical Physics Letters (
1976)
40, 9
(DOI:
10.1016/0009-2614(76)80108-X)
Molecular dynamics calculations on the time dependence of simple, anisotropic potentials in dense argon
D FRENKEL, J VANDERELSKEN - Chemical Physics Letters (
1976)
40, 14
(DOI:
10.1016/0009-2614(76)80109-1)
A far infrared study of the Ar-HCI van der Waals molecule
EW Boom, D Frenkel, J Van Der Elsken - The Journal of Chemical Physics (1976) 66, 1826
Rotational diffusion model with a variable collision distribution. II. the effect of energy transfer
D Frenkel, GH Wegdam - The Journal of Chemical Physics (1974) 61, 4680
ROTATIONAL DIFFUSION-MODEL WITH A VARIABLE COLLISION DISTRIBUTION .2. EFFECT OF ENERGY TRANSFER
D FRENKEL, GH WEGDAM - The Journal of Chemical Physics (
1974)
61, 4671
(DOI:
10.1063/1.1681789)
Rotational diffusion model with a variable collision distribution
D Frenkel, GH Wegdam, J Van Der Elsken - The Journal of Chemical Physics (1972) 57, 2691
Interpretation of dipole correlation functions in some liquid systems
RM Van Aalst, J Van Der Elsken, D Frenkel, GH Wegdam - Faraday Symposia of the Chemical Society (1972) 6, 94
